2-[(2S,8S,12R,14S,15E,17S,19R)-8-[3-(diaminomethylideneamino)propyl]-12,14,17,19-tetramethyl-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-en-2-yl]acetic acid

C27H47N7O6 — CID 10929817

About 2-[(2S,8S,12R,14S,15E,17S,19R)-8-[3-(diaminomethylideneamino)propyl]-12,14,17,19-tetramethyl-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-en-2-yl]acetic acid

2-[(2S,8S,12R,14S,15E,17S,19R)-8-[3-(diaminomethylideneamino)propyl]-12,14,17,19-tetramethyl-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-en-2-yl]acetic acid (PubChem CID 10929817) has the molecular formula C27H47N7O6 and a molecular weight of 565.72 g/mol. Its IUPAC name is 2-[(2S,8S,12R,14S,15E,17S,19R)-8-[3-(diaminomethylideneamino)propyl]-12,14,17,19-tetramethyl-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-en-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2S,8S,12R,14S,15E,17S,19R)-8-[3-(diaminomethylideneamino)propyl]-12,14,17,19-tetramethyl-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-en-2-yl]acetic acid
• PubChem CID: 10929817
• Molecular Formula: C27H47N7O6
• Molecular Weight: 565.72 g/mol
• Exact Mass: 565.36
• IUPAC Name: 2-[(2S,8S,12R,14S,15E,17S,19R)-8-[3-(diaminomethylideneamino)propyl]-12,14,17,19-tetramethyl-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-en-2-yl]acetic acid
• SMILES: C[C@H]1CNC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)C[C@H](C)C[C@H](C)/C=C/[C@@H](C)C1
• InChI: InChI=1S/C27H47N7O6/c1-16-7-8-17(2)11-19(4)14-31-25(39)20(6-5-9-30-27(28)29)33-23(36)15-32-26(40)21(13-24(37)38)34-22(35)12-18(3)10-16/h7-8,16-21H,5-6,9-15H2,1-4H3,(H,31,39)(H,32,40)(H,33,36)(H,34,35)(H,37,38)(H4,28,29,30)/b8-7+/t16-,17-,18-,19-,20+,21+/m1/s1
• InChIKey: PISVQNUCONTDES-NQVAJGTQSA-N
• XLogP: 0.00
• TPSA: 218.10 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.72
LogP ≤ 5	0.00
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,8S,12R,14S,15E,17S,19R)-8-[3-(diaminomethylideneamino)propyl]-12,14,17,19-tetramethyl-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-en-2-yl]acetic acid?

The IUPAC name of 2-[(2S,8S,12R,14S,15E,17S,19R)-8-[3-(diaminomethylideneamino)propyl]-12,14,17,19-tetramethyl-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-en-2-yl]acetic acid (CID 10929817) is 2-[(2S,8S,12R,14S,15E,17S,19R)-8-[3-(diaminomethylideneamino)propyl]-12,14,17,19-tetramethyl-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-en-2-yl]acetic acid.

What is the SMILES notation for 2-[(2S,8S,12R,14S,15E,17S,19R)-8-[3-(diaminomethylideneamino)propyl]-12,14,17,19-tetramethyl-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-en-2-yl]acetic acid?

The canonical SMILES for 2-[(2S,8S,12R,14S,15E,17S,19R)-8-[3-(diaminomethylideneamino)propyl]-12,14,17,19-tetramethyl-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-en-2-yl]acetic acid is C[C@H]1CNC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)C[C@H](C)C[C@H](C)/C=C/[C@@H](C)C1.

What is the InChIKey of 2-[(2S,8S,12R,14S,15E,17S,19R)-8-[3-(diaminomethylideneamino)propyl]-12,14,17,19-tetramethyl-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-en-2-yl]acetic acid?

The InChIKey is PISVQNUCONTDES-NQVAJGTQSA-N. The full InChI is InChI=1S/C27H47N7O6/c1-16-7-8-17(2)11-19(4)14-31-25(39)20(6-5-9-30-27(28)29)33-23(36)15-32-26(40)21(13-24(37)38)34-22(35)12-18(3)10-16/h7-8,16-21H,5-6,9-15H2,1-4H3,(H,31,39)(H,32,40)(H,33,36)(H,34,35)(H,37,38)(H4,28,29,30)/b8-7+/t16-,17-,18-,19-,20+,21+/m1/s1.

What are the key properties of 2-[(2S,8S,12R,14S,15E,17S,19R)-8-[3-(diaminomethylideneamino)propyl]-12,14,17,19-tetramethyl-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-en-2-yl]acetic acid?

2-[(2S,8S,12R,14S,15E,17S,19R)-8-[3-(diaminomethylideneamino)propyl]-12,14,17,19-tetramethyl-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-en-2-yl]acetic acid has a molecular weight of 565.72 g/mol, XLogP of 0.00, 6 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,8S,12R,14S,15E,17S,19R)-8-[3-(diaminomethylideneamino)propyl]-12,14,17,19-tetramethyl-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-en-2-yl]acetic acid is sourced from PubChem (CID 10929817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).